FDA-ZINC01571045

MMsINC code: MMs01725636

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₇P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=18.9251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.224 g/mol
• logS: -0.75026
• SlogP: -2.8377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689534
• Sterimol/B1: 2.47426
• Sterimol/B2: 4.45008
• Sterimol/B3: 4.66429
• Sterimol/B4: 5.57672
• Sterimol/L: 14.8647

Surface and Volume Properties

• Accessible surface: 531.959
• Positive charged surface: 358.899
• Negative charged surface: 173.06
• Volume: 263.375
• Hydrophobic surface: 133.362
• Hydrophilic surface: 398.597

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1